BDBM50498590 CHEMBL3609637

SMILES: COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O

InChI Key: InChIKey=AAHNBILIYONQLX-UHFFFAOYSA-N

Data: 5 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50498590   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Inhibition of SERT (unknown origin)				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Activation of PXR (unknown origin)				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK cells assessed as reduction in IKr current by patchXpress assay				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50498590 (CHEMBL3609637) Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Boston Curated by ChEMBL					Assay Description Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...				Bioorg Med Chem Lett 25: 3488-94 (2015) Article DOI: 10.1016/j.bmcl.2015.07.003 BindingDB Entry DOI: 10.7270/Q2MG7SHX
					More data for this Ligand-Target Pair